(C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium

C20H31Cl2N4O3S+ — CID 21442111

IUPAC(C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium
SMILES[H]/N=C(\OC(C)CC)[N+](C(=O)NSc1ccc(Cl)c(Cl)c1)(C(=O)N(CC)CC)C(C)C
InChIInChI=1S/C20H30Cl2N4O3S/c1-7-14(6)29-18(23)26(13(4)5,20(28)25(8-2)9-3)19(27)24-30-15-10-11-16(21)17(22)12-15/h10-14,23H,7-9H2,1-6H3/p+1/b23-18-
InChIKeySRLANABNLUQXCA-NKFKGCMQSA-O
MW478.47 g/mol
LogP6.15
Rot. Bonds7

About (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium

(C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium (PubChem CID 21442111) has the molecular formula C20H31Cl2N4O3S+ and a molecular weight of 478.47 g/mol. Its IUPAC name is (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium.

Molecular Properties

Compound Name(C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium
PubChem CID21442111
Molecular FormulaC20H31Cl2N4O3S+
Molecular Weight478.47 g/mol
Exact Mass477.15
IUPAC Name(C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium
SMILES[H]/N=C(\OC(C)CC)[N+](C(=O)NSc1ccc(Cl)c(Cl)c1)(C(=O)N(CC)CC)C(C)C
InChIInChI=1S/C20H30Cl2N4O3S/c1-7-14(6)29-18(23)26(13(4)5,20(28)25(8-2)9-3)19(27)24-30-15-10-11-16(21)17(22)12-15/h10-14,23H,7-9H2,1-6H3/p+1/b23-18-
InChIKeySRLANABNLUQXCA-NKFKGCMQSA-O
XLogP6.15
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium?
The IUPAC name of (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium (CID 21442111) is (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium.
What is the SMILES notation for (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium?
The canonical SMILES for (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium is [H]/N=C(\OC(C)CC)[N+](C(=O)NSc1ccc(Cl)c(Cl)c1)(C(=O)N(CC)CC)C(C)C.
What is the InChIKey of (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium?
The InChIKey is SRLANABNLUQXCA-NKFKGCMQSA-O. The full InChI is InChI=1S/C20H30Cl2N4O3S/c1-7-14(6)29-18(23)26(13(4)5,20(28)25(8-2)9-3)19(27)24-30-15-10-11-16(21)17(22)12-15/h10-14,23H,7-9H2,1-6H3/p+1/b23-18-.
What are the key properties of (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium?
(C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium has a molecular weight of 478.47 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium is sourced from PubChem (CID 21442111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).